In-Silico Structure Database (LMISSD)

Common Name
PS(20:5(5Z,8Z,11Z,14Z,17Z)/14:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010651
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
751.442437
Formula
C40H66NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
ODPTYZUWFNKQBT-CNRZZVPBSA-N
InChi (Click to copy)
InChI=1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,36-37H,3-4,6,8-9,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 795.53
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.98
Molar Refractivity 209.83